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Home> Hot Product Listed 2   > 2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclo...
187884-87-3 structure

2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene)-1-propenyl)-1,3,3-trimethyl-3H-indolium perchlorate

Iupac Name:3-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]propanoic acid
CAS No.:187884-87-3
Molecular Weight:246.31
Molecular Formula:C57H38N2 (isomer)
Names and Identifiers
Synonyms

3H-Indolium, 2-[3-[3-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-1,3,3-trimethyl-, perchlorate (9CI)

Inchi
InChI=1S/C14H18N2O2/c1-14(2)9-10-5-3-4-6-11(10)13(16-14)15-8-7-12(17)18/h3-6H,7-9H2,1-2H3,(H,15,16)(H,17,18)
InChkey
KHJUAUGETKHIEI-UHFFFAOYSA-N
Canonical Smiles
CC1(CC2=CC=CC=C2C(=N1)NCCC(=O)O)C
Properties
Density
1.382
Boiling Point
375.2°C at 760 mmHg
Vapour
2.6E-09mmHg at 25°C
Refractive Index
1.585
Safety and Handling
HazardClass
IRRITANT
Specification

The 2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene)-1-propenyl)-1,3,3-trimethyl-3H-indolium perchlorate, with the CAS registry number 68339-63-9, is also known as 3H-Indolium, 2-[3-[3-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1-propenyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propenyl]-1,3,3-trimethyl-, perchlorate (9CI). This chemical's molecular formula is C36H43ClN2O4 and molecular weight is 603.19. Its systematic name is called 2-[(E,3E)-3-[5,5-dimethyl-3-[(E,3E)-3-(1,3,3-trimethylindolin-2-ylidene)prop-1-enyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3,3-trimethyl-indol-1-ium perchlorate.

Physical properties of 2-((E)-3-(5,5-Dimethyl-3-[(E)-3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propenyl]-2-cyclohexen-1-ylidene)-1-propenyl)-1,3,3-trimethyl-3H-indolium perchlorate: (1)#H bond acceptors: 6; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 80.52 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1(CC(=CC(=CC=CC2=[N+](c3ccccc3C2(C)C)C)C1)C=CC=C4C(c5ccccc5N4C)(C)C)C.[O-]Cl(=O)(=O)=O
(2)InChI: InChI=1/C36H43N2.ClHO4/c1-34(2)24-26(15-13-21-32-35(3,4)28-17-9-11-19-30(28)37(32)7)23-27(25-34)16-14-22-33-36(5,6)29-18-10-12-20-31(29)38(33)8;2-1(3,4)5/h9-23H,24-25H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: MVFMJWCTACYXJV-REWHXWOFAE

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:246.31g/mol
  • Molecular Formula:C57H38N2
  • Compound Is Canonicalized:True
  • Exact Mass:246.137
  • Monoisotopic Mass:246.137
  • Complexity:350
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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